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lammps/examples/reax
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sjplimp 05f12d0a82 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10187 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-28 22:23:17 +00:00
..
AB Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Au_O Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
CHO Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Fe_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Fluorographene git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10187 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-28 22:23:17 +00:00
RDX Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
V_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Zn_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10187 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-28 22:23:17 +00:00
control.reax_c.rdx ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
control.reax_c.tatb ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
data.rdx git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2583 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-02-12 21:03:10 +00:00
data.tatb Added fix write/reax/bonds and reordered TATB atoms 2009-04-30 17:01:34 +00:00
ffield.reax ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reax.rdx ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reax.tatb ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reaxc.rdx Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:19:54 +00:00
in.reaxc.tatb Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:19:54 +00:00
log.reax.rdx.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.rdx.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.tatb.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.tatb.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.rdx.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.rdx.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.tatb.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.tatb.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00

README 

This directory contains input files for two short ReaxFF simulations
(RDX and TATB crystals) using the ReaxFF parameterization developed
for nitramines. The parameter file ffield.reax is the same as that in
subdirectory RDX (see below). Input files for both pair_style reax and
pair_style reax/c are provided.

In addition, each subdirectory contains validated parameter files for
a particular published version of ReaxFF. In all cases, the examples
use pair_style reax/c.

Disclaimer: Using these force fields for systems they have not been
explicitly trained against may produce unrealistic results.  Please
see the README file in each subdirectory for more detailed
information.

AB (Ammonia Borane): Weismiller, M.R.; van Duin, A.C.T.; Lee, J.;
Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492

Au_O (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404;
Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437

C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan,
M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters,
Phys. Rev. B 87, 104114 (2013).

CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard,
W.A. J. Phys. Chem. A 2008, 112, 1040-1053.

Fe_O_C_H (Fe/O/water): Aryanpour, M.; van Duin, A. C. T.; Kubicki,
J. D. J. Phys. Chem. A 2010, 114, 6298-6307

RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et
al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et
al. J. Phys. Chem. C, 2008, 112, 14645-14654.

Zn_O_H (Water/Zinc): Raymand, D.; van Duin, A. C. T.; Spangberg, D.;
Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10,
741-752.